TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.444 | Formula: C24H23NO4
H donors: 0 H acceptors: 0 LogP: 4.95 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1OOC(OO1)c1ccc(cc1)/C=N/CCc1ccccc1
InChi: 1S/C24H23NO4/c1-18-7-11-21(12-8-18)23-26-28-24(29-27-23)22-13-9-20(10-14-22)17-25-16-15-19-5-3-2-4-6-19/h2-14,17,23-24H,15-16H2,1H3/b25-17+
InChiKey: KCJYZGWLOXTFPM-KOEQRZSOSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	fructose-bisphospatase I	0.0171487	0.341439	0.330807
Plasmodium vivax	vivapain-2	0.00220579	0.0158869	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.00220579	0.0158869	0.0158869
Onchocerca volvulus		0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Schistosoma mansoni	carbonic anhydrase-related	0.0108038	0.203205	0.203205
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0171487	0.341439	0.330807
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00220579	0.0158869	0.0158869
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0199501	0.402471	0.402471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0108038	0.203205	0.203205
Echinococcus multilocularis	carbonic anhydrase	0.0108038	0.203205	0.190342
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0199501	0.402471	0.402471
Schistosoma mansoni	carbonic anhydrase	0.0108038	0.203205	0.203205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00220579	0.0158869	1
Loa Loa (eye worm)	ctsf protein	0.00220579	0.0158869	0.0158869
Toxoplasma gondii	hypothetical protein	0.0108038	0.203205	0.190342
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0473769	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00220579	0.0158869	0.0158869
Schistosoma mansoni	hypothetical protein	0.0108038	0.203205	0.203205
Echinococcus multilocularis	carbonic anhydrase II	0.0199501	0.402471	0.392825
Echinococcus multilocularis	carbonic anhydrase	0.0108038	0.203205	0.190342
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Loa Loa (eye worm)	fibroinase	0.00220579	0.0158869	0.0158869
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108038	0.203205	0.203205
Plasmodium falciparum	carbonic anhydrase	0.0108038	0.203205	1
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0473769	1	1
Onchocerca volvulus		0.00220579	0.0158869	1
Onchocerca volvulus		0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00220579	0.0158869	0.0158869
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0199501	0.402471	0.402471
Schistosoma mansoni	carbonic anhydrase-related	0.0108038	0.203205	0.203205
Entamoeba histolytica	cysteine proteinase, putative	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Leishmania major		0.0473769	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0108038	0.203205	0.203205
Loa Loa (eye worm)	hypothetical protein	0.00220579	0.0158869	0.0158869
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0171487	0.341439	0.341439
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0199501	0.402471	0.402471
Loa Loa (eye worm)	cytochrome P450 family protein	0.00196895	0.0107271	0.0107271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Brugia malayi	Cytochrome P450 family protein	0.00196895	0.0107271	0.0107271
Trypanosoma cruzi	cysteine peptidase, putative	0.00220579	0.0158869	0.0158869
Leishmania major	carbonic anhydrase-like protein	0.0199501	0.402471	0.392825
Loa Loa (eye worm)	hypothetical protein	0.0108038	0.203205	0.203205
Loa Loa (eye worm)	carbonic anhydrase 3	0.0199501	0.402471	0.402471
Entamoeba histolytica	cysteine proteinase, putative	0.00220579	0.0158869	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00220579	0.0158869	0.0158869
Echinococcus granulosus	carbonic anhydrase II	0.0199501	0.402471	0.402471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0473769	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00220579	0.0158869	0.0158869
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Entamoeba histolytica	cysteine protease, putative	0.00220579	0.0158869	1
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0473769	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0199501	0.402471	0.402471
Loa Loa (eye worm)	cysteine protease	0.00220579	0.0158869	0.0158869
Echinococcus multilocularis	carbonic anhydrase	0.0108038	0.203205	0.190342
Brugia malayi	fructose-1,6-bisphosphatase	0.0473769	1	1
Echinococcus granulosus	carbonic anhydrase	0.0108038	0.203205	0.203205
Loa Loa (eye worm)	hypothetical protein	0.0108038	0.203205	0.203205
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108038	0.203205	0.203205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Echinococcus granulosus	carbonic anhydrase	0.0108038	0.203205	0.203205
Onchocerca volvulus		0.00220579	0.0158869	1
Trypanosoma cruzi	cruzipain precursor, putative	0.00220579	0.0158869	0.0158869
Loa Loa (eye worm)	hypothetical protein	0.0108038	0.203205	0.203205
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0199501	0.402471	0.402471
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0473769	1	1
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0171487	0.341439	0.330807
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00220579	0.0158869	0.0158869
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0473769	1	1
Onchocerca volvulus	Cathepsin F homolog	0.00220579	0.0158869	1
Toxoplasma gondii	fructose-bisphospatase II	0.0473769	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00220579	0.0158869	1
Onchocerca volvulus		0.00220579	0.0158869	1
Echinococcus granulosus	cathepsin l1	0.00220579	0.0158869	0.0158869
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0108038	0.203205	0.203205
Plasmodium vivax	vivapain-2	0.00220579	0.0158869	0.5
Trypanosoma brucei	carbonic anhydrase-like protein	0.0199501	0.402471	0.392825
Echinococcus granulosus	carbonic anhydrase	0.0108038	0.203205	0.203205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00220579	0.0158869	1
Onchocerca volvulus		0.00220579	0.0158869	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0199501	0.402471	0.402471
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0171487	0.341439	0.341439
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Onchocerca volvulus		0.00220579	0.0158869	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00220579	0.0158869	0.0158869
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0108038	0.203205	0.203205
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0108038	0.203205	0.203205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00220579	0.0158869	1
Onchocerca volvulus	Cathepsin L homolog	0.00220579	0.0158869	1
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0473769	1	1
Onchocerca volvulus	Cathepsin L homolog	0.00220579	0.0158869	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00220579	0.0158869	0.0158869
Brugia malayi	Cathepsin L-like precursor	0.00220579	0.0158869	0.0158869
Schistosoma mansoni	cathepsin F (C01 family)	0.00220579	0.0158869	0.0158869

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.49 uM	Antimalarial activity against Plasmodium falciparum W2 assessed as plasmodial LDH activity after 72 hrs	ChEMBL.	21530018
IC50 (functional)	= 1.54 uM	Antimalarial activity against Plasmodium falciparum D6 assessed as plasmodial LDH activity after 72 hrs	ChEMBL.	21530018

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21530018

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1796414

Bibliographic References

No literature references available for this target.

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Detailed information for compound 998481